2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 695392
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H25N5O/c28-21-13-19(8-11-27-10-1-9-23-27)24-22(25-21)18-5-2-16(3-6-18)14-26-15-17-4-7-20(26)12-17/h1-3,5-6,9-10,13,17,20H,4,7-8,11-12,14-15H2,(H,24,25,28)/t17-,20-/m0/s1
• InChIKey: MCWLVJIOIMPJFG-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.924974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1392148
• LogD (pH = 7.4): 0.20255218
• Log P: 1.4429651
• 摩尔折射率: 122.0434 cm^3
• 极化性: 41.606983 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.48
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6